CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.524590
Energy at 298.15K	-616.531702
HF Energy	-616.278900
Nuclear repulsion energy	204.631611

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3075	5.75
2	A'	3150	3030	14.40
3	A'	3133	3013	17.44
4	A'	3085	2968	18.21
5	A'	3043	2926	29.92
6	A'	1744	1678	0.69
7	A'	1481	1424	12.11
8	A'	1467	1411	2.27
9	A'	1404	1350	3.00
10	A'	1332	1281	1.68
11	A'	1321	1271	25.83
12	A'	1295	1245	10.21
13	A'	1128	1085	0.39
14	A'	1055	1015	11.63
15	A'	915	880	9.41
16	A'	712	685	19.57
17	A'	583	560	5.34
18	A'	337	324	1.24
19	A'	175	168	0.79
20	A"	3138	3019	2.89
21	A"	3105	2986	16.55
22	A"	1466	1410	6.33
23	A"	1192	1146	2.69
24	A"	1064	1023	1.49
25	A"	984	946	35.81
26	A"	950	914	0.10
27	A"	731	703	0.53
28	A"	245	235	4.16
29	A"	210	202	2.20
30	A"	119	115	0.96

Unscaled Zero Point Vibrational Energy (zpe) 21879.1 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 21043.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.34492	0.05997	0.05209

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	0.311	0.000
C2	0.000	1.022	0.000
C3	1.223	0.475	0.000
C4	2.502	1.261	0.000
Cl5	-1.197	-1.496	0.000
H6	-1.907	0.571	0.889
H7	-1.907	0.571	-0.889
H8	-0.101	2.114	0.000
H9	1.309	-0.613	0.000
H10	2.311	2.343	0.000
H11	3.110	1.017	0.883
H12	3.110	1.017	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5002	2.5485	3.9389	1.8111	1.0968	1.0968	2.1765	2.7868	4.1615	4.5729	4.5729
C2	1.5002		1.3395	2.5132	2.7887	2.1522	2.1522	1.0959	2.0949	2.6617	3.2333	3.2333
C3	2.5485	1.3395		1.5015	3.1211	3.2551	3.2551	2.1065	1.0920	2.1615	2.1535	2.1535
C4	3.9389	2.5132	1.5015		4.6137	4.5505	4.5505	2.7392	2.2223	1.0979	1.1001	1.1001
Cl5	1.8111	2.7887	3.1211	4.6137		2.3600	2.3600	3.7725	2.6567	5.2005	5.0647	5.0647
H6	1.0968	2.1522	3.2551	4.5505	2.3600		1.7789	2.5360	3.5406	4.6609	5.0372	5.3401
H7	1.0968	2.1522	3.2551	4.5505	2.3600	1.7789		2.5360	3.5406	4.6609	5.3401	5.0372
H8	2.1765	1.0959	2.1065	2.7392	3.7725	2.5360	2.5360		3.0700	2.4234	3.5067	3.5067
H9	2.7868	2.0949	1.0920	2.2223	2.6567	3.5406	3.5406	3.0700		3.1214	2.5856	2.5856
H10	4.1615	2.6617	2.1615	1.0979	5.2005	4.6609	4.6609	2.4234	3.1214		1.7820	1.7820
H11	4.5729	3.2333	2.1535	1.1001	5.0647	5.0372	5.3401	3.5067	2.5856	1.7820		1.7668
H12	4.5729	3.2333	2.1535	1.1001	5.0647	5.3401	5.0372	3.5067	2.5856	1.7820	1.7668

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.560	C1	C2	H8	113.019
C2	C1	Cl5	114.417	C2	C1	H6	110.982
C2	C1	H7	110.982	C2	C3	C4	124.314
C2	C3	H9	118.633	C3	C2	H8	119.421
C3	C4	H10	111.572	C3	C4	H11	110.794
C3	C4	H12	110.794	C4	C3	H9	117.053
Cl5	C1	H6	105.867	Cl5	C1	H7	105.867
H6	C1	H7	108.369	H10	C4	H11	108.334
H10	C4	H12	108.334	H11	C4	H12	106.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.526865
Energy at 298.15K	-616.533921
HF Energy	-616.281459
Nuclear repulsion energy	200.214553

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3066	14.05
2	A	3173	3051	1.47
3	A	3161	3041	20.80
4	A	3137	3017	7.53
5	A	3107	2988	12.22
6	A	3105	2987	16.44
7	A	3044	2927	25.42
8	A	1730	1663	13.02
9	A	1479	1422	14.67
10	A	1469	1413	2.72
11	A	1465	1409	7.12
12	A	1403	1349	2.34
13	A	1341	1289	2.72
14	A	1328	1278	0.68
15	A	1263	1215	41.34
16	A	1201	1155	2.79
17	A	1118	1076	0.72
18	A	1109	1066	2.03
19	A	1061	1020	1.84
20	A	989	952	37.91
21	A	950	914	9.59
22	A	891	857	2.97
23	A	797	766	11.77
24	A	677	651	62.92
25	A	494	475	1.31
26	A	354	341	4.36
27	A	280	269	2.12
28	A	214	206	1.01
29	A	160	154	2.55
30	A	90	87	0.40

Unscaled Zero Point Vibrational Energy (zpe) 21887.1 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 21051.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.48055	0.04870	0.04691

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.841	0.105
C2	0.519	0.187	0.455
C3	1.606	0.234	-0.333
C4	2.930	-0.390	-0.006
Cl5	-2.105	-0.405	-0.101
H6	-1.135	1.505	0.896
H7	-0.714	1.384	-0.843
H8	0.556	-0.346	1.409
H9	1.534	0.763	-1.289
H10	2.902	-0.900	0.965
H11	3.215	-1.123	-0.776
H12	3.726	0.369	0.023

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4896	2.4928	3.9032	1.8353	1.0950	1.0943	2.2076	2.6959	4.1561	4.5309	4.5237
C2	1.4896		1.3429	2.5215	2.7468	2.1607	2.1543	1.0932	2.0986	2.6683	3.2399	3.2409
C3	2.4928	1.3429		1.5001	3.7722	3.2614	2.6389	2.1150	1.0951	2.1567	2.1510	2.1541
C4	3.9032	2.5215	1.5001		5.0359	4.5750	4.1385	2.7648	2.2188	1.0974	1.1001	1.1001
Cl5	1.8353	2.7468	3.7722	5.0359		2.3620	2.3839	3.0596	4.0023	5.1433	5.4104	5.8832
H6	1.0950	2.1607	3.2614	4.5750	2.3620		1.7939	2.5589	3.5283	4.6999	5.3500	5.0679
H7	1.0943	2.1543	2.6389	4.1385	2.3839	1.7939		3.1111	2.3745	4.6438	4.6609	4.6361
H8	2.2076	1.0932	2.1150	2.7648	3.0596	2.5589	3.1111		3.0769	2.4518	3.5284	3.5335
H9	2.6959	2.0986	1.0951	2.2188	4.0023	3.5283	2.3745	3.0769		3.1172	2.5778	2.5842
H10	4.1561	2.6683	2.1567	1.0974	5.1433	4.6999	4.6438	2.4518	3.1172		1.7825	1.7825
H11	4.5309	3.2399	2.1510	1.1001	5.4104	5.3500	4.6609	3.5284	2.5778	1.7825		1.7674
H12	4.5237	3.2409	2.1541	1.1001	5.8832	5.0679	4.6361	3.5335	2.5842	1.7825	1.7674

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.220	C1	C2	H8	116.625
C2	C1	Cl5	110.981	C2	C1	H6	112.552
C2	C1	H7	112.067	C2	C3	C4	124.887
C2	C3	H9	118.463	C3	C2	H8	120.154
C3	C4	H10	111.317	C3	C4	H11	110.698
C3	C4	H12	110.948	C4	C3	H9	116.650
Cl5	C1	H6	104.585	Cl5	C1	H7	106.155
H6	C1	H7	110.057	H10	C4	H11	108.417
H10	C4	H12	108.416	H11	C4	H12	106.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)